7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid

C19H25NO9S — CID 21401665

IUPAC7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN(CCCC(O)COc1ccc2c(c1)OCO2)S(=O)(=O)O
InChIInChI=1S/C19H25NO9S/c21-15(13-27-16-8-9-17-18(12-16)29-14-28-17)6-5-11-20(30(24,25)26)10-4-2-1-3-7-19(22)23/h8-9,12,15,21H,1,3,5-7,10-11,13-14H2,(H,22,23)(H,24,25,26)
InChIKeyHFEAEKMHFHPABP-UHFFFAOYSA-N
MW443.47 g/mol
LogP1.30
Rot. Bonds12

About 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid

7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid (PubChem CID 21401665) has the molecular formula C19H25NO9S and a molecular weight of 443.47 g/mol. Its IUPAC name is 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid
PubChem CID21401665
Molecular FormulaC19H25NO9S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN(CCCC(O)COc1ccc2c(c1)OCO2)S(=O)(=O)O
InChIInChI=1S/C19H25NO9S/c21-15(13-27-16-8-9-17-18(12-16)29-14-28-17)6-5-11-20(30(24,25)26)10-4-2-1-3-7-19(22)23/h8-9,12,15,21H,1,3,5-7,10-11,13-14H2,(H,22,23)(H,24,25,26)
InChIKeyHFEAEKMHFHPABP-UHFFFAOYSA-N
XLogP1.30
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid?
The IUPAC name of 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid (CID 21401665) is 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid.
What is the SMILES notation for 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid?
The canonical SMILES for 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid is O=C(O)CCCC#CCN(CCCC(O)COc1ccc2c(c1)OCO2)S(=O)(=O)O.
What is the InChIKey of 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid?
The InChIKey is HFEAEKMHFHPABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO9S/c21-15(13-27-16-8-9-17-18(12-16)29-14-28-17)6-5-11-20(30(24,25)26)10-4-2-1-3-7-19(22)23/h8-9,12,15,21H,1,3,5-7,10-11,13-14H2,(H,22,23)(H,24,25,26).
What are the key properties of 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid?
7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid has a molecular weight of 443.47 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(1,3-benzodioxol-5-yloxy)-4-hydroxypentyl]-sulfoamino]hept-5-ynoic acid is sourced from PubChem (CID 21401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).